Mechanisms and Kinetics of CL-20 Modes of Transformation via Alkali Hydrolysis and via Photolysis and Thermolysis Free Radical Reactions

2010 ◽  
pp. 101-114
Keyword(s):  
Free Radical ◽  
Radical Reactions ◽  
Free Radical Reactions ◽  
Alkali Hydrolysis ◽  
Kinetics Of

Comparing the performances of various density functionals for modelling the mechanisms and kinetics of bimolecular free radical reactions in aqueous solution

2019 ◽  
Vol 21 (42) ◽  
pp. 23425-23440
Author(s):  
Ivana Nikšić-Franjić ◽  
Ivan Ljubić
Keyword(s):  
Aqueous Solution ◽  
Free Radical ◽  
Radical Reactions ◽  
Organic Substrates ◽  
Density Functionals ◽  
Free Radical Reactions ◽  
Kinetics Of

We systematically tested the performances of 18 density functionals for the mechanisms and kinetics of reactions of the α-hydroxyisopropyl radical with 9 organic substrates.

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